Q-ChASM: Quantum Chemistry Automation and Structure Manipulation
- 19 followers
- University of Georgia
- http://qchasm.org
- qchasm@uga.edu
Pinned Loading
Repositories
- AaronTools.py Public
Python tools for automating routine tasks encountered when running quantum chemistry computations.
QChASM/AaronTools.py’s past year of commit activity - SEQCROW Public
Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
QChASM/SEQCROW’s past year of commit activity - AaronJr Public
A command line interface for generating flexible computational quantum chemistry workflows, submitting jobs to HPC queueing systems, monitoring job progress, automatically resolving errors, and collecting results.
QChASM/AaronJr’s past year of commit activity - AaronTools Public
Perl tools for automating routine tasks encountered when running quantum chemistry computations.
QChASM/AaronTools’s past year of commit activity - Aaron Public
AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
QChASM/Aaron’s past year of commit activity
Top languages
Loading…
Most used topics
Loading…